(2S)-2-[[(Z)-2-benzamido-3-[(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)amino]prop-2-enoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (2S)-2-[[(Z)-2-benzamido-3-[(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)amino]prop-2-enoyl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(Z)-2-benzamido-3-[(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)amino]prop-2-enoyl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(Z)-2-benzamido-3-[[5-ethoxycarbonyl-2-(methylthio)-4-pyrimidinyl]amino]-1-oxoprop-2-enyl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(Z)-2-benzamido-3-[(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(Z)-2-benzamido-3-[[5-carbethoxy-2-(methylthio)pyrimidin-4-yl]amino]acryloyl]amino]-3-phenyl-propionic acid Formula: C27H27N5O6S MolecularWeight: 549.59818

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1NC=C(C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C3=CC=CC=C3)SC

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1N/C=C(/C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)\NC(=O)C3=CC=CC=C3)SC

InChI

InChI=1S/C27H27N5O6S/c1-3-38-26(37)19-15-29-27(39-2)32-22(19)28-16-21(31-23(33)18-12-8-5-9-13-18)24(34)30-20(25(35)36)14-17-10-6-4-7-11-17/h4-13,15-16,20H,3,14H2,1-2H3,(H,30,34)(H,31,33)(H,35,36)(H,28,29,32)/b21-16-/t20-/m0/s1